Information card for entry 4116224

Structure parameters

• Formula: C47 H45 Cl6 I N2 O10 S
• Calculated formula: C47 H45 Cl6 I N2 O10 S
• SMILES: N1(C[C@@H]([C@H]2N(C(=O)O[C@H]2[C@@H](c2c(cc(cc12)COCc1ccccc1)OCc1ccccc1)COCc1ccc(cc1)OC)S(=O)(=O)c1ccc(cc1)C)I)C(=O)OCC(Cl)(Cl)Cl.ClC(Cl)Cl.N1(C[C@H]([C@@H]2N(C(=O)O[C@@H]2[C@H](c2c(cc(cc12)COCc1ccccc1)OCc1ccccc1)COCc1ccc(cc1)OC)S(=O)(=O)c1ccc(cc1)C)I)C(=O)OCC(Cl)(Cl)Cl.ClC(Cl)Cl
• Title of publication: Application of Ring-Closing Metathesis to the Formal Total Synthesis of (+)-FR900482
• Authors of publication: Ingrid M. Fellows; David E. Kaelin; Stephen F. Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 10781 - 10787
• a: 13.1029 ± 0.0002 Å
• b: 14.0516 ± 0.0002 Å
• c: 14.8296 ± 0.0003 Å
• α: 79.154 ± 0.001°
• β: 72.972 ± 0.001°
• γ: 72.128 ± 0.001°
• Cell volume: 2470.16 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No